N,N-diethyl-4-[[4-(2-pyren-1-ylethynyl)phenyl]iminomethyl]aniline

C35H28N2 — CID 163198843

IUPACN,N-diethyl-4-[[4-(2-pyren-1-ylethynyl)phenyl]iminomethyl]aniline
SMILESCCN(CC)c1ccc(/C=N/c2ccc(C#Cc3ccc4ccc5cccc6ccc3c4c56)cc2)cc1
InChIInChI=1S/C35H28N2/c1-3-37(4-2)32-21-11-26(12-22-32)24-36-31-19-9-25(10-20-31)8-13-27-14-15-30-17-16-28-6-5-7-29-18-23-33(27)35(30)34(28)29/h5-7,9-12,14-24H,3-4H2,1-2H3/b36-24+
InChIKeySXYCMYOMRQXIHP-XBQJKBNESA-N
MW476.62 g/mol
LogP8.58
Rot. Bonds5

About N,N-diethyl-4-[[4-(2-pyren-1-ylethynyl)phenyl]iminomethyl]aniline

N,N-diethyl-4-[[4-(2-pyren-1-ylethynyl)phenyl]iminomethyl]aniline (PubChem CID 163198843) has the molecular formula C35H28N2 and a molecular weight of 476.62 g/mol. Its IUPAC name is N,N-diethyl-4-[[4-(2-pyren-1-ylethynyl)phenyl]iminomethyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[[4-(2-pyren-1-ylethynyl)phenyl]iminomethyl]aniline
PubChem CID163198843
Molecular FormulaC35H28N2
Molecular Weight476.62 g/mol
Exact Mass476.23
IUPAC NameN,N-diethyl-4-[[4-(2-pyren-1-ylethynyl)phenyl]iminomethyl]aniline
SMILESCCN(CC)c1ccc(/C=N/c2ccc(C#Cc3ccc4ccc5cccc6ccc3c4c56)cc2)cc1
InChIInChI=1S/C35H28N2/c1-3-37(4-2)32-21-11-26(12-22-32)24-36-31-19-9-25(10-20-31)8-13-27-14-15-30-17-16-28-6-5-7-29-18-23-33(27)35(30)34(28)29/h5-7,9-12,14-24H,3-4H2,1-2H3/b36-24+
InChIKeySXYCMYOMRQXIHP-XBQJKBNESA-N
XLogP8.58
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-4-(2-naphthalen-1-ylethynyl)aniline
CID 118606008
1,3-dimethyl-1,3-bis[4-(2-pyren-1-ylethynyl)phenyl]urea
CID 102034544
4-(2-pyren-1-ylethynyl)benzonitrile
CID 53231628
N-[4-[4-[[4-(diethylamino)phenyl]methylideneamino]phenyl]sulfanylphenyl]hydroxylamine
CID 89343522
N,N-diethyl-4-[(3-ethylphenyl)iminomethyl]aniline
CID 23848316
1,8-bis[2-(4-propylphenyl)ethynyl]pyrene
CID 71535453
1-[2-[7-[2-[7-[2-[9,9-diheptyl-7-(2-pyren-1-ylethynyl)fluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]pyrene
CID 23656651
4-[[4-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]phenyl]iminomethyl]-N,N-diethylaniline
CID 132940991
N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-N-phenylnaphthalen-1-amine;4-[(E)-(diphenylhydrazinylidene)methyl]-N,N-diethylaniline
CID 87966041
1-(2-phenylethynyl)pyrene;propane-1,2,3-triol
CID 87669924
4-(diethylamino)-2-(pyren-1-yliminomethyl)phenol
CID 162787925
2-[[4-[[4-(diethylamino)phenyl]methylideneamino]benzoyl]amino]acetic acid
CID 7207787

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[4-(2-pyren-1-ylethynyl)phenyl]iminomethyl]aniline?
The IUPAC name of N,N-diethyl-4-[[4-(2-pyren-1-ylethynyl)phenyl]iminomethyl]aniline (CID 163198843) is N,N-diethyl-4-[[4-(2-pyren-1-ylethynyl)phenyl]iminomethyl]aniline.
What is the SMILES notation for N,N-diethyl-4-[[4-(2-pyren-1-ylethynyl)phenyl]iminomethyl]aniline?
The canonical SMILES for N,N-diethyl-4-[[4-(2-pyren-1-ylethynyl)phenyl]iminomethyl]aniline is CCN(CC)c1ccc(/C=N/c2ccc(C#Cc3ccc4ccc5cccc6ccc3c4c56)cc2)cc1.
What is the InChIKey of N,N-diethyl-4-[[4-(2-pyren-1-ylethynyl)phenyl]iminomethyl]aniline?
The InChIKey is SXYCMYOMRQXIHP-XBQJKBNESA-N. The full InChI is InChI=1S/C35H28N2/c1-3-37(4-2)32-21-11-26(12-22-32)24-36-31-19-9-25(10-20-31)8-13-27-14-15-30-17-16-28-6-5-7-29-18-23-33(27)35(30)34(28)29/h5-7,9-12,14-24H,3-4H2,1-2H3/b36-24+.
What are the key properties of N,N-diethyl-4-[[4-(2-pyren-1-ylethynyl)phenyl]iminomethyl]aniline?
N,N-diethyl-4-[[4-(2-pyren-1-ylethynyl)phenyl]iminomethyl]aniline has a molecular weight of 476.62 g/mol, XLogP of 8.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[4-(2-pyren-1-ylethynyl)phenyl]iminomethyl]aniline is sourced from PubChem (CID 163198843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).